中国物理B ›› 2021, Vol. 30 ›› Issue (4): 47501-.doi: 10.1088/1674-1056/abcf9c

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  • 收稿日期:2020-10-17 修回日期:2020-11-27 接受日期:2020-12-02 出版日期:2021-03-16 发布日期:2021-04-12

Magnetic anisotropy in 5d transition metal-porphyrin molecules

Yan-Wen Zhang(张岩文)1, Gui-Xian Ge(葛桂贤)1,†, Hai-Bin Sun(孙海斌)2, Jue-Ming Yang(杨觉明)1, Hong-Xia Yan(闫红霞)1, Long Zhou(周龙)1, Jian-Guo Wan(万建国)3, and Guang-Hou Wang(王广厚)3   

  1. 1 Key Laboratory of Ecophysics and Department of Physics, College of Science, Shihezi University, Shihezi\/ 832003, China; 2 Key Laboratory of Advanced Micro/Nano Functional Materials, Department of Physics and Electronic Engineering, Xinyang Normal University, Xinyang\/ 464000, China; 3 National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing\/ 210093, China
  • Received:2020-10-17 Revised:2020-11-27 Accepted:2020-12-02 Online:2021-03-16 Published:2021-04-12
  • Contact: †Corresponding author. E-mail: geguixian@126.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 21403144, 11464038, 11134005, and 51472113) and the National Key Project for Basic Research of China (Grant Nos. 2013CB922103 and 2015CB921203).

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Abstract: Single molecule magnets (SMMs) with large magnetic anisotropy energy (MAE) have great potential applications in magnetic recording. Using the first-principles calculations, we investigate the MAE of 5d transition metal-porphyrin-based SMMs by using the PBE and PBE+U with different U values, respectively. The results indicate that W-P, Re-P, Os-P, and Ir-P possess the considerably large MAE among 5d TM-P SMMs. Furthermore, the MAE of 5d TM-P can be facilely manipulated by tensile strain. The reduction of the absolute value of MAE for Ir-P molecule caused by tensile strain makes it easier to implement the writing operation. The decreasing of the occupation number of minority-spin channels of Ir-dx2-y2 orbital leads the MAE to decrease when the tensile strain increases.

Key words: the first principle calculations, single molecule magnets, magnetic anisotropy

中图分类号:  (Magnetic anisotropy)

  • 75.30.Gw
71.70.Ej (Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect) 31.10.+z (Theory of electronic structure, electronic transitions, and chemical binding)